HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 7.171 | 12.508 | 28.334 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.939 | 12.441 | 27.438 | 90.00 | 90.00 | 90.00 | -1710.768 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 6.910 | 12.249 | 28.086 | 90.00 | 90.00 | 90.00 | -199154.277 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 7.171 | 12.510 | 28.336 | 90.00 | 90.00 | 90.00 | -1700.506 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.932 | 12.471 | 27.404 | 90.00 | 90.00 | 90.00 | -1710.783 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.957 | 12.144 | 28.135 | 90.00 | 90.00 | 90.00 | -199154.256 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.117 | 12.318 | 28.234 | 90.00 | 90.00 | 90.00 | -1700.454 eV | 0.44% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.